Molecule card · MolClass #5318
101-25-7
101-25-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5318
- InChIKey
- MWRWFPQBGSZWNV-UHFFFAOYSA-N
- Canonical SMILES
- O=NN1CN2CN(C1)CN(C2)N=O
- Standard InChI
- InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2
- Stored Murcko scaffold
- N1CN2CNCN(C1)C2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.172 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.331
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 101-25-7